4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine

C15H19ClN4 — CID 44577141

IUPAC4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine
SMILESNCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C15H19ClN4/c16-11-5-6-12-13(10-11)19-14-4-3-9-20(14)15(12)18-8-2-1-7-17/h5-6,10H,1-4,7-9,17H2/b18-15-
InChIKeyUBJUTJSKBLDPOR-SDXDJHTJSA-N
MW290.80 g/mol
LogP2.28
Rot. Bonds4

About 4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine

4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine (PubChem CID 44577141) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine.

Molecular Properties

Compound Name4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine
PubChem CID44577141
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine
SMILESNCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C15H19ClN4/c16-11-5-6-12-13(10-11)19-14-4-3-9-20(14)15(12)18-8-2-1-7-17/h5-6,10H,1-4,7-9,17H2/b18-15-
InChIKeyUBJUTJSKBLDPOR-SDXDJHTJSA-N
XLogP2.28
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine?
The IUPAC name of 4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine (CID 44577141) is 4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine.
What is the SMILES notation for 4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine?
The canonical SMILES for 4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine is NCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2.
What is the InChIKey of 4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine?
The InChIKey is UBJUTJSKBLDPOR-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H19ClN4/c16-11-5-6-12-13(10-11)19-14-4-3-9-20(14)15(12)18-8-2-1-7-17/h5-6,10H,1-4,7-9,17H2/b18-15-.
What are the key properties of 4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine?
4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine has a molecular weight of 290.80 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butan-1-amine is sourced from PubChem (CID 44577141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).